ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

C96H120Cl8F4N12O12 — CID 163412550

About ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 163412550) has the molecular formula C96H120Cl8F4N12O12 and a molecular weight of 2009.80 g/mol. Its IUPAC name is ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 163412550
• Molecular Formula: C96H120Cl8F4N12O12
• Molecular Weight: 2009.80 g/mol
• Exact Mass: 2004.76
• IUPAC Name: ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
• SMILES: [2H]C([2H])(CCl)N(CCCl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1.[2H]C([2H])(Cl)C([2H])([2H])N(c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1)C([2H])([2H])C([2H])([2H])Cl.[2H]C([2H])(Cl)CN(CC([2H])([2H])Cl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1.[2H]C([2H])(Cl)CN(CCCl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1
• InChI: InChI=1S/4C24H30Cl2FN3O3/c4*1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h4*3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/i11D2,12D2,13D2,14D2;11D2,12D2;13D2;11D2
• InChIKey: ABRHPPCLCVVKFM-XNBNUMMVSA-N
• XLogP: 13.08
• TPSA: 338.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.80
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate (CID 163412550) is ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate is [2H]C([2H])(CCl)N(CCCl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1.[2H]C([2H])(Cl)C([2H])([2H])N(c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1)C([2H])([2H])C([2H])([2H])Cl.[2H]C([2H])(Cl)CN(CC([2H])([2H])Cl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1.[2H]C([2H])(Cl)CN(CCCl)c1ccc(CC(N)C(=O)NC(Cc2ccc(F)cc2)C(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is ABRHPPCLCVVKFM-XNBNUMMVSA-N. The full InChI is InChI=1S/4C24H30Cl2FN3O3/c4*1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h4*3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/i11D2,12D2,13D2,14D2;11D2,12D2;13D2;11D2.

What are the key properties of ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 2009.80 g/mol, XLogP of 13.08, 52 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 163412550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).